(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid

C24H27ClN4O5 — CID 130278166

IUPAC(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
SMILESCCCOc1ccc(Nc2nc(=O)n(CC(CC)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN4O5/c1-3-13-34-20-11-9-19(10-12-20)26-22-27-23(32)29(15-17(4-2)21(30)31)24(33)28(22)14-16-5-7-18(25)8-6-16/h5-12,17H,3-4,13-15H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyHGSLHQLDBLOSCT-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.75
Rot. Bonds11

About (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid

(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid (PubChem CID 130278166) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
PubChem CID130278166
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC Name(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
SMILESCCCOc1ccc(Nc2nc(=O)n(CC(CC)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H27ClN4O5/c1-3-13-34-20-11-9-19(10-12-20)26-22-27-23(32)29(15-17(4-2)21(30)31)24(33)28(22)14-16-5-7-18(25)8-6-16/h5-12,17H,3-4,13-15H2,1-2H3,(H,30,31)(H,26,27,32)
InChIKeyHGSLHQLDBLOSCT-UHFFFAOYSA-N
XLogP3.75
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 118945221
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(5-chloropyrazin-2-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295474
3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278488
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-(6-fluoropyrimidin-4-yl)oxyanilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295631
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(2-methoxy-4-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 121295489
(2S)-3-[3-[(4-ethylphenyl)methyl]-2,6-dioxo-4-(4-propan-2-yloxyanilino)-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 130278225
(2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxy-3-methylanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 58578794
1-[(4-chlorophenyl)methyl]-6-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-3-(2-oxobutyl)-1,3,5-triazine-2,4-dione
CID 159389633
(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 118945257
1-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-6-(4-propan-2-yloxyanilino)-1,3,5-triazine-2,4-dione
CID 58578712
4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid (CID 130278166) is (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid is CCCOc1ccc(Nc2nc(=O)n(CC(CC)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid?
The InChIKey is HGSLHQLDBLOSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-3-13-34-20-11-9-19(10-12-20)26-22-27-23(32)29(15-17(4-2)21(30)31)24(33)28(22)14-16-5-7-18(25)8-6-16/h5-12,17H,3-4,13-15H2,1-2H3,(H,30,31)(H,26,27,32).
What are the key properties of (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid?
(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid has a molecular weight of 486.96 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 130278166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).